[gmx-users] Direction specific temperature coupling

. Can anyone please help me with what sections of code would need to be modified. Thanks, Ravi Bhadauria -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http

Re: [gmx-users] about the velocity output from leap-frog integrators

Thank you for your answer Mark. I was not able to find this information in manual. If it is present, could you please refer me to the relevant section. If it is indeed not there, it would be very helpful to include it in the manual. Sincerely, Ravi Bhadauria On Thu, Nov 10, 2011 at 6:18 AM

[gmx-users] about the velocity output from leap-frog integrators

://lists.gromacs.org/pipermail/gmx-users/2006-June/022261.html http://lists.gromacs.org/pipermail/gmx-users/2003-March/004827.html Please let me know. The problem is with certain class of simulations of bounded flows, these two definitions provide contrasting results for suitably averaged velocity. Sincerely Ravi

[gmx-users] selecting groups for full trajectory

Hello, I wish to select the groups for full precision trajectory (.trr files). Is there a way to choose which group should be written to trr files (like xtc-groups for .xtc files). Since I need the forces and velocities, xtc trajectory won't work. Thanks in advance, Ravi Bhadauria -- gmx-

[gmx-users] trr files transferability

Hi all, I have a simple question about trr files. Are they transferable across different version(s), and more importantly, different bit architectures (32bit to 64bit and vice versa). Please let me know. Thanks in advance. Ravi Bhadauria -- gmx-users mailing listgmx-users@gromacs.org http

[gmx-users] energy minimization in charged systems

hese molecules, energy minimization results in the same error on different sets of molecules. I have tried a number of ways to tackle this including tuning the time step. Is there any way to avoid this? Any help would be appreciated. Thanks in advance. -- Ravi Bhadauria -- gmx-users mailing lis